1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 751593
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27NO5/c1-23(13-17-8-9-20-21(12-17)29-16-28-20)10-5-11-24(15-23)22(25)14-27-19-7-4-3-6-18(19)26-2/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3
• InChIKey: COGZNVVJLNGPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxyphenoxy)acetyl]-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.577133
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.571242
• LogD (pH = 7.4): 3.571242
• Log P: 3.571242
• 摩尔折射率: 108.1592 cm^3
• 极化性: 42.640713 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.79
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6